Shift Of Absorption Research Articles

A novel near-infrared polymethine dye biosensor for rapid and selective detection of lithocholic acid

Lithocholic acid (LCA), a secondary bile acid, has emerged as a potential early diagnostic biomarker for various liver diseases. In this study, we introduce a novel near-infrared (NIR) polymethine dye-based biosensor, capable of sensitive and selective detection of LCA in phosphate buffer and artificial urine (AU) solutions. The detection mechanism relies on the formation of J-aggregates resulting from the interplay of 3,3-Diethylthiatricarbocyanine iodide (DiSC2(7)) dye molecules and LCA, which induces a distinctive red shift in both absorption and fluorescence spectra. The biosensor demonstrates a detection limit for LCA of 70 μM in PBS solution (pH 7.4), while in AU solution, it responds to an LCA concentration as low as ∼60 μM. Notably, the proposed biosensor exhibits outstanding selectivity for LCA, effectively distinguishing it from common interferents such as uric acid, ascorbic acid, and glucose. This rapid, straightforward, and cost-effective spectrometer-based method underscores its potential for early diagnosis of liver diseases by monitoring LCA concentrations.

Incorporation of neodymium, holmium, erbium, and samarium (oxides) in zinc-borotellurite glass: Physical and optical comparative analysis

Investigating the effect of different types of rare-earth oxides on zinc borotellurite glass is important to determine the potential application in optical devices. The addition of rare-earth oxides in zinc borotellurite glass is well-known to enhance the optical properties due to the effects of 4f-4f transitions. In this work, we aim to compare the effect of different rare-earth oxides on zinc borotellurite glass denoted as ZBTNd, ZBTHo, ZBTEr and ZBTSm. The glass samples were successfully fabricated via the melt-quenched technique. The physical investigation of the glasses has been done by measuring the density and molar volume. It was found that ZBTNd glass has the lowest density than the other glasses due to the small atomic radius in neodymium oxide. High-density value for ZBTHo glass shows potential to be used as radiation shielding properties. The high value of molar volume for ZBTNd glass is advantageous for fiber optics as ZBTNd glass has good performance in elasticity. It was found that ZBTEr has a lower refractive index than the other glasses due to low dispersion characteristics. However, ZBTEr glass has good performance to be used in optical communication applications. It was found that the optical absorption shifts to a longer wavelength beginning from ZBTEr > ZBTHo > ZBTNd > ZBTSm. The optical band gap energy for ZBTEr glass is higher than the other glasses due to the Coulomb repulsion energy for erbium which is greater than neodymium and samarium and slightly higher than holmium. The pattern of electronic polarizability for all glasses was found as follows ZBTSm>ZBTNd>ZBTEr>ZBTHo. The optical basicity for ZBTEr was found highest which indicates a higher acidity, meanwhile, the ZBTNd glass has the lowest value which corresponds to a higher basicity.

Facile synthesis and optimization of graphene oxide reduction by annealing in hydrazine vapour in ambient air for potential application in perovskite solar cells

Graphene oxide (GO) was synthesized from graphite via a modified Hummer's method, followed by thermal and chemical reductions to produce reduced graphene oxide (RGO) samples at various temperatures. A suite of characterization techniques including Fourier Transform Infrared Spectroscopy (FTIR), Scanning Electron Microscopy (SEM), Energy-Dispersive X-ray Spectroscopy (EDS), UV-Visible Spectroscopy, thermogravimetric analysis (TGA), X-ray diffraction (XRD), and Hall effect measurements were employed to assess the structural, morphological, optical, and electrical properties of the samples. FTIR analysis confirmed the successful functionalization of graphite to GO and subsequent reduction to reduced graphene oxide, with peak intensities decreasing as the reduction temperature increased. UV-visible spectroscopy of GO showed a maximum absorption at 235 nm which confirmed the synthesis of GO while the reduction revealed a notable red shift in absorption peaks with increasing annealing temperature, and that signified a reduction in bandgap. XRD analyses demonstrated the removal of oxygen functional groups. The X-ray diffraction (XRD) analysis of GO showed diffraction at 2θ = 10.74° which revealed a fully oxidized graphene oxide with oxygen-containing functional groups, and hence an increase in interlayer spacing (d002) from 3.341 Å (graphite) to 8.228 Å (GO). Upon reduction, there is a gradual decrease in d002 from 8.228 Å (GO) to 3.387 Å (HRGO300), suggesting the gradual removal of intercalated oxygen molecules, and hence the gradual restoration of sp2 hybridisation in graphene. The EDS analysis revealed an increase in the carbon-to-oxygen (C/O) ratio from 1.78 in GO to 2.75 in HRGO300 as the annealing temperature for the reduction process increased which further confirmed the removal of oxygen functional groups. The Hall effect data showed hole mobility of 4.634 x101 (GO), 4.831 x101 (HRGO200), and 5.462 x100 (HRGO300) with conductivities of 8.985 x10-5 (GO), 1.087 x100 (HRGO200) and 1.791 x101 1/Ω cm, suggesting an increase in conductivity as the annealing temperature increased as revealed in the EDS. Out of the three samples identified as hole transport materials, the sample HRGO300 with the highest C/O ratio of 2.75 has the highest conductivity, and hence most suitable for application as hole transport material in perovskite solar cell.

Methyl‐ and Methoxy‐substituted 2‐(Pyridin‐2‐yl)‐4‐(4‐aminophenyl)quinazolines: Synthesis and Photophysical Properties

AbstractA series of novel 2‐(2‐pyridyl)quinazoline luminophores containing a donor aryl fragment at position 4 and methyl or methoxy groups at benzene ring has been synthesized by efficient three‐step route. The linear optical properties have been studied by UV/Vis absorption and photoluminescence spectra in two solvents. We revealed that introduction of additional methyl group or the replacement of methyl substituents with methoxy ones lead to sequentially shift of absorption and emission maximum to blue region. 9H‐Carbazol‐9‐yl‐containing derivative is characterized by hypsochromically shifted absorption band compared to its NEt2 and NPh2 counterparts. Unlike 9H‐carbazol‐9‐yl‐derivative, Et2N‐ and Ph2N‐bearing quinazolines demonstrate considerable decrease in quantum yield values when going from toluene to MeCN. Solvatochromic properties have been explored, the pronounced bathochromic shift was observed in fluorescence spectra with the increase of solvents polarity. Moreover, the compounds show significant shift of emission band with the increase of water fraction in DMSO/H2O mixture. Two‐photon optical properties have been also studied, the two‐photon absorption cross‐sections in MeCN and toluene reached 120 GM and 210 GM, respectively. The presence of additional methyl group has little impact on δTPA value, while introduction of methoxy substituents dramatically decreases TPA cross sections. Additionally, a quantum‐chemical calculations of synthesized compounds were performed to support the experimental data.

Polyvinyl pyrrolidone/ carboxymethyl cellulose (PVP/CMC) polymer composites containing CuO nanoparticles synthesized via laser ablation in liquids

Polyvinyl pyrrolidone/carboxymethyl cellulose (PVP/CMC) polymer composites containing CuO nanoparticles synthesized via laser ablation in liquids were prepared. Fourier transform infrared (FTIR) spectroscopy, UV/Vis spectroscopy, and scanning electron microscopy (SEM) were used to characterize the structural, optical, and morphological properties of the polymer composites. The addition of CuO nanoparticles resulted in changes in the FTIR spectra, indicating interaction between the polymer matrix and nanoparticles. UV/Vis spectroscopy showed a red shift in absorption and a decrease in optical bandgap with increasing CuO nanoparticle content. SEM micrographs revealed increases in surface roughness with higher CuO nanoparticle loading. Antibacterial activity of the composites against Gram-positive and Gram-negative bacteria increased with greater CuO nanoparticle concentration. The results suggest these biofilms have potential for use as coating materials in biomedical applications.

Exploring the impact of annealing temperature on morphological, structural, vibrational and electron paramagnetic resonance properties of starch-mediated spinel CoAl2O4: Experimental and DFT study

In the present work, CoAl2O4 nanoparticles were successfully synthesized using the simple auto-combustion sol-gel method employing starch as an organic fuel source. The effect of the annealing temperature on the structural, vibrational, morphological, and magnetic properties is studied. The obtained spherical nanoparticles have grain sizes ranging from 23.54 nm to 46.50 nm. X-ray diffraction (XRD) patterns reveal the formation of a face centered cubic (fcc) spinel phase with the Fd-3m space group for all prepared samples. The calculated average crystallite sizes exhibit an increase from 24.65 nm to 56.27 nm, consistent with the observed grain sizes. Density Functional Theory (DFT) calculations are applied to reach the optimized cell parameters as well as to confirm the structural properties of the synthetized CoAl2O4 nanoparticles. Geometry optimization of the CoAl2O4 spinel oxide is performed using the CASTEP module of Materials Studio software. The optimized unit cell, lattice parameter and unit cell volume were obtained from this simulation. The combined experimental and density functional theory study of structural properties of CoAl2O4 revealed that an increase in the calcination temperature leads to an increase in the volume of the unit cell and hence to an increase in the particles size. Fourier-transform infrared spectroscopy (FTIR) further corroborated these findings by demonstrating subtle shifts in characteristic CoAl2O4 absorption peaks with varying annealing temperatures. These peak shifts suggest a potential redistribution of Al³⁺ and Co2⁺ ions between tetrahedral and octahedral sites within the spinel structure. Electron paramagnetic resonance (EPR) spectroscopy revealed a magnetic state transition as a function of both the annealing temperature and the resulting crystallite size. Occupancy fluctuations of Al³⁺ and Co2⁺ ions at specific sites have also impacted on the nanoparticles color since the hue of the material depends on the valence state and the cationic coordination environment in the CoAl2O4 crystal lattice. Correlations between structural, vibrational, magnetic and color properties are presented to understanding how synthesis parameters influence CoAl2O4 characteristics which is essential for tailoring materials for specific applications.

Amino acid‐decorated mesoporous silica nanoparticles loaded with titanocene derivatives for targeted anticancer studies

Nanostructured materials possess promising potential for cancer therapy through precise adjustment of their functionalization and physicochemical attributes. This study primarily focuses on the synthesis and characterization of mesoporous silica nanoparticles (MSN) that are functionalized with titanocene dichloride (a therapeutic agent) and one of several amino acids—cysteine, captopril, penicillamine, or methionine—utilizing 3‐aminopropyltriethoxysilane (AP) as a linker. This synthesis yielded four innovative metallodrug‐functionalized nanostructured materials (MSN‐AP‐Cys‐Ti, MSN‐AP‐Cap‐Ti, MSN‐AP‐Pen‐Ti, and MSN‐AP‐Met‐Ti), meticulously characterized using diverse analytical techniques such as X‐ray diffraction (XRD), X‐ray fluorescence (XRF), diffuse reflectance ultraviolet–visible (DR UV–Vis), Fourier transform infrared (FTIR), solid‐state nuclear magnetic resonance (NMR) spectroscopy, and transmission electron microscopy (TEM). The textural properties of the nanomaterials post‐functionalization displayed slight modifications, confirming the successful integration of the therapeutic agents. Evaluation of cytotoxicity in the breast cancer cell line MDA‐MB‐231, with the healthy cell line Hek‐293T as control via MTT assays, revealed the active nature of the functionalized silica‐based materials. The viability of both cell lines indicated a concentration‐dependent response to the materials. Among the tested systems, cysteine and captopril exhibited the highest activity concerning IC50 relative to material concentration. The enhanced biological activity of higher functionalized nanosystems suggests a favorable cell internalization facilitated by the amino acid fragment. Additionally, qualitative DNA binding studies hinted at potential DNA adsorption on the surface of the metallodrug‐functionalized nanomaterials, forming DNA adducts where a strand of DNA covalently bonds to the metallodrug moiety. This was deduced from the hypsochromic shift in absorbance of the characteristic π–π* and n–π* transitions in DNA, which occurred from 1.01 to 0.76 and 1.26–0.19 following drug (MSN‐AP‐Cap‐Ti) interaction.

Preparation and evaluation of the PD0721‑DOX antibody‑drug conjugate targeting EGFRvIII to inhibit glioblastoma

Preparation and evaluation of the PD0721‑DOX antibody‑drug conjugate targeting EGFRvIII to inhibit glioblastoma

Development of toxic gas sensor from anthocyanin-embedded polycaprolactone-co-polylactic acid nanofibrous mat

The colorless ammonia gas has been a significant intermediate in the industrial sector. However, prolonged exposure to ammonia causes harmful effects to organs or even death. Herein, an environmentally friendly solid-state ammonia sensor was developed utilizing colorimetric polycaprolactone-co-polylactic acid nanofibrous membrane. Pomegranate (Punica granatum L.) peel contains anthocyanin (ACN) as a naturally occurring spectroscopic probe. A mordant (potassium aluminum sulfate) is used to immobilize the anthocyanin direct dyestuff inside nanofibers, generating mordant/anthocyanin (M/ACN) coordinated complex nanoparticles. When exposed to ammonia, the color change of anthocyanin-encapsulated polycaprolactone-co-polylactic acid nanofibrous membrane from purple to transparent was examined by absorbance spectra and CIE Lab color parameters. With a quick colorimetric shift, the polycaprolactone-co-polylactic acid fabric exhibits a detection limit of 5–150 mg/L. The absorbance spectra showed a hypsochromic shift when exposed to ammonia, displaying an absorption shift from 559 nm to 391 nm with an isosbestic point of 448 nm. Scanning electron microscopy (SEM) images revealed that the polycaprolactone-co-polylactic acid nanofibers had a diameter of 75–125 nm, whereas transmission electron microscopy (TEM) images revealed that M/ACN nanoparticles exhibited diameters of 10–20 nm.

Effect of Lattice Disorder on Exciton Dynamics in Copper-Doped InP/ZnSexS1-x Core/Shell Quantum Dots.

InP/ZnSexS1-x core/shell quantum dots (QDs) with varying Cu concentrations were synthesized by a one-pot hot-injection method. X-ray diffraction and high-resolution transmission electron microscopy results indicate that Cu doping did not alter the crystal structure or particle size of the QDs. The optical shifts in UV-visible absorption and photoluminescence (PL) suggest changes in the electronic structure and induction of lattice disorder due to Cu doping. Ultrafast transient absorption spectroscopy (TAS) reveled that a higher Cu-doping level leads to faster charge carrier recombination, likely due to increased nonradiative decay from defect states. Time-resolved PL (TRPL) studies show longer average lifetimes of charge carriers with increased Cu doping. These findings informed the development of a kinetic model to better understand how Cu-induced disorder affects charge carrier dynamics in the QDs, which is important for emerging applications of Cu-doped InP/ZnSexS1-x QDs in optoelectronics.

A label free nano biosensor for the detection of E.coli using cysteine capped gold nanoparticle

This study presents a novel one-pot synthesis method to generate positively charged gold nanoparticles (+) Au NPs, utilizing the thiol-containing amino acid cysteine as a capping agent. The resulting Cys-Au NPs displayed a self-assembled monolayer of uniformly sized gold nanoparticles with the diameter of size 36 nM and demonstrated a distinct color change and absorbance shift from 530 to 512 nm when exposed to E. coli, enabling the development of a colorimetric biosensor for rapid and reliable detection of the bacteria. Cys-Au NPs were characterized using spectroscopy, SEM (Scanning electron microscopy); X-ray diffractometer analysis and the photophysical properties of the particles towards E. coli were investigated through absorption spectroscopy and colorimetric tests. The electrostatic binding between Cys-Au NPs and the negatively charged E. coli cell wall facilitated the sensor’s specificity. The biosensor exhibited a detection limit of 2.2 × 102 CFU/mL, with a linear detection range between 2.2 × 10¹ and 2.2 × 104 CFU/mL. The sensor’s applicability extends to the detection of E. coli in potable water, presenting significant potential in food safety and clinical diagnostics. This innovative detection method provides a quick and efficient means of identifying E. coli in water samples, offering broad applications in various fields, including rapid bacterial detection, food safety, and clinical diagnostics.

Pressure-resistant and portable array gas membrane device for rapid Escherichia coli detection in infant milk powder via smartphone colorimetry with all-in-one preparation strategy

This study presents a novel Pressure-Resistant and Portable Array Gas Membrane Separation (PAGMS) device for the rapid, smartphone-based detection of Escherichia coli (E. coli) in infant milk powder. The PAGMS device efficiently separates acetic acid, a byproduct of E. coli growth, enhancing detection sensitivity. Utilizing bromocresol violet as an indicator, this method quantifies E. coli based on colorimetric changes, with UV spectrum absorbance shifts indicating a linear correlation (R2 = 0.9864) within 5.0–120 μmol/L acetic acid concentration. Visual MINTEQ simulations validate the mechanism behind the indicator’s response. The approach surpasses traditional plate culture methods in terms of sample preparation time, achieving detection within a comparable timeframe of 15 min, and can concurrently process up to 48 samples, thereby substantially enhancing analytical throughput while detecting E. coli with a limit of detection of 5 cfu/g. This method demonstrates enhanced sensitivity, speed, and high-throughput capabilities, offering significant advantages in food safety monitoring.

Robust Thiazole-Linked Covalent Organic Frameworks for Water Sensing with High Selectivity and Sensitivity.

The rational design of covalent organic frameworks (COFs) with hydrochromic properties is of significant value because of the facile and rapid detection of water in diverse fields. In this report, we present a thiazole-linked COF (TZ-COF-6) sensor with a large surface area, ultrahigh stability, and excellent crystallinity. The sensor was synthesized through a simple three-component reaction involving amine, aldehyde, and sulfur. The thiazole and methoxy groups confer strong basicity to TZ-COF-6 at the nitrogen sites, making them easily protonated reversibly by water. Therefore, TZ-COF-6 displayed color change visible to the naked eye from yellow to red when protonated, along with a red shift in absorption in the ultraviolet-visible diffuse reflectance spectra (UV-vis DRS) when exposed to water. Importantly, the water-sensing process was not affected by polar organic solvents, demonstrating greater selectivity and sensitivity compared to other COF sensors. Therefore, TZ-COF-6 was used to detect trace amounts of water in organic solvents. In strong polar solvents, such as N,N-dimethyl formamide (DMF) and ethanol (EtOH), the limit of detection (LOD) for water was as low as 0.06% and 0.53%, respectively. Even after 8 months of storage and 15 cycles, TZ-COF-6 retained its original crystallinity and detection efficiency, displaying high stability and excellent cycle performance.

Characterization and In-vitro Study of Micro-encapsulation Chitosan Alginate of Single-bulb Garlic Extract.

Single-bulb garlic extract (SBGE) contains more active compounds than regular garlic, but it is unstable and easily degraded in the digestive tract. SBGE is expected to be protected by microencapsulation chitosan-alginate (MCA). The present study aimed to characterize and assess the antioxidant activity, hemocompatibility, and toxicity of MCA-SBGE in 3T3-L1 cells. The research procedures consist of extraction of single bulb garlic, preparation of MCASBGE, Particle Size Analyzer (PSA), FTIR analysis, DPPH assay, hemocompatibility test, and MTT assay. The average size of MCA-SGBE was 423.7 ± 2.8 nm, the polydispersity index (PdI) was 0.446 ± 0.022, and the zeta potential was -24.5 ± 0.4 mV. MCA-SGBE was spherical with a diameter range of 0.65-0.9 μm. A shift in absorption and addition of functional groups was found in SBGE after encapsulation. MCA-SBGE, at a concentration of 24 x 103 ppm, has higher antioxidants than SBGE. The hemocompatibility test shows the hemolysis of MCA-SBGE lower than SBGE. MCA-SBGE was not toxic to 3T3-L1 cells with cell viability percentage above 100% at all concentrations. MCA-SBGE characterization has microparticle criteria with homogeneous PdI values, low particle stability, and spherical morphology. The results showed that SBGE and MCA-SBGE are nonhemolytic, compatible with red blood cells, and non-toxic to 3T3-L1 cells.

Synthesis, Spectral Characterization and Photoluminescence of 3-chloro-6-methoxy-2-(methylsulfanyl)quinoxaline in Different Solvents: An Experimental and Theoretical Investigation Using DFT.

In the present work, we synthesized 3-chloro-6-methoxy-2-(methyl sulfanyl) quinoxaline (3MSQ) using a microwave-assisted synthesis method. The physicochemical structural analysis of the synthesized compound utilizing 1H-NMR, 13C-NMR, and FT-IR spectroscopy techniques. The photophysical properties of 3MSQ was examined through absorption and fluorescence spectroscopy. Spectroscopic analyses revealed a bathochromic shift in both absorption and fluorescence spectra, attributed to the π → π* transition. Ground and excited state dipole moments was experimentally determined using the solvatochromic shift method, employing various correlations such as Lippert's, Bakhshiev's, Kawski-Chamma-Viallet's equations, and solvent polarity parameters. Our findings indicate that the excited state dipole moments exceed those of the ground state, suggesting increased polarity in the excited state. Further, the while detailed bond length, bond angles, dihedral angles, Mulliken charge distribution, ground state dipole moments and HOMO-LUMO energy gap estimated through ab initio computations using Gaussian-09W. The value of energy band gap obtained from both the methods are in good agreement. Furthermore, employing DFT computational analysis, we identified reactive centers such as electrophilic and nucleophilic sites using molecular electrostatic potential (MESP) 3D plots. Additionally, CIE chromaticity analysis was performed to understand the photoluminescent properties of 3MSQ. The insights derived from these analyses contribute to a better understanding of the molecule's electronic structure, photophysical properties, and solute-solvent interactions, thus providing valuable information regarding its behaviour and characteristics under diverse conditions. These results contribute to a comprehensive understanding of the molecular structure and properties of 3-chloro-6-methoxy-2-(methyl sulfanyl) quinoxaline (3MSQ).

Short-wavelength-sensitive 1 (SWS1) opsin gene duplications and parallel visual pigment tuning support ultraviolet communication in damselfishes (Pomacentridae).

Damselfishes (Pomacentridae) are one of the most behaviourally diverse, colourful and species-rich reef fish families. One remarkable characteristic of damselfishes is their communication in ultraviolet (UV) light. Not only are they sensitive to UV, they are also prone to have UV-reflective colours and patterns enabling social signalling. Using more than 50 species, we aimed to uncover the evolutionary history of UV colour and UV vision in damselfishes. All damselfishes had UV-transmitting lenses, expressed the UV-sensitive SWS1 opsin gene, and most displayed UV-reflective patterns and colours. We find evidence for several tuning events across the radiation, and while SWS1 gene duplications are generally very rare among teleosts, our phylogenetic reconstructions uncovered two independent duplication events: one close to the base of the most species-rich clade in the subfamily Pomacentrinae, and one in a single Chromis species. Using amino acid comparisons, we found that known spectral tuning sites were altered several times in parallel across the damselfish radiation (through sequence change and duplication followed by sequence change), causing repeated shifts in peak spectral absorbance of around 10 nm. Pomacentrinae damselfishes expressed either one or both copies of SWS1, likely to further finetune UV-signal detection and differentiation. This highly advanced and modified UV vision among damselfishes, in particular the duplication of SWS1 among Pomacentrinae, might be seen as a key evolutionary innovation that facilitated the evolution of the exuberant variety of UV-reflectance traits and the diversification of this coral reef fish lineage.

Hollow core–shell Co@SiO2@PPy composites with efficient electromagnetic wave absorption

In this study, hollow Co@SiO2@PPy composites with excellent electromagnetic wave (EMW) absorption performance were successfully synthesized. The monodisperse hollow Co microspheres were prepared using a solvent-thermal method. The microspheres were then coated with an SiO2 layer by a modified Stöber method. Finally, the SiO2 layer was surface-coated by polypyrrole (PPy) through in-situ polymerization to obtain Co@SiO2@PPy composite materials with hollow core–shell structures. The prepared CSP2 composite achieved a minimum reflection loss (RLmin) of −65.83 dB at 1.86 mm, demonstrating an effective absorption bandwidth (EAB) of 4.84 GHz. The CSP3 composite achieved a widest EAB (EABmax) of 5.4 GHz at a thickness of 1.83 mm, while simultaneously maintaining the RL level at −50.70 dB. Additionally, it demonstrated an RLmin value of −61.66 dB with a thickness as thin as 1.66 mm. The observed shift of FTIR absorption peaks by 20 cm−1 in the PPy ring provides compelling evidence for the involvement of multilayered structures in polarization loss. The SiO2 layer not only enhances the interface polarization but also prevents corrosion of the Co core by acidic solutions. The exceptional EMW absorption characteristics can be attributed to the effective impedance matching and the combined effect of magnetic and dielectric losses.

Physical properties and mechanical stability of AlCu:XO2 (X=Hf, Zr) alloys from density functional theory (DFT): Prediction and analysis for photocatalysis and electronic devices applications

The electronic, optical and mechanical properties of AlCu:XO2 alloys (X=Hf, Zr) are investigated for the first time through the Density Functional Theory (DFT). The aim of this work is to evaluate the impact of aluminum-copper alloys on the physical response of high-k materials for both electronic and photocatalysis devices applications. It will be shown that 25% of Al is the appropriate composition leading to improved electrical and optical properties. Whereas by increasing the AlCu content (25%), the band gap energy decreases to reach 2.96 and 2.37 eV for HfO2 and ZrO2 respectively. A shift of the optical absorption to the visible light region is also observed making these configurations adequate for photocatalytic devices applications. The presence of AlCu alloy in these oxides shows that it is possible to reduce or suppress the defect states according to the electronic structure and enhance the mechanical stability of the AlCu:XO2 alloys.

Development of 1,3a,6a-triazapentalene derivatives as practical erasable fluorescent cell staining reagents

1,3a,6a-Triazapentalene (TAP) derivatives were developed as erasable fluorescent cell staining reagents that can be used with a confocal laser microscope. To enhance the utility of previously developed erasable fluorescent cell staining reagents such as 2-biphenyl-TAP (1a) for practical applications in confocal laser microscopy, a carbonyl group with strong electron-withdrawing properties was introduced between the TAP core skeleton and the biphenyl group, leading to a longer wavelength shift in absorption and emission maxima. While the analog 1b, featuring only the carbonyl group insertion, declined significantly in fluorescence intensity, the two-carbon extended ketone analog 1d showed a desirable shift in absorption maximum towards longer wavelengths, green fluorescence, and high fluorescence intensity. Cell staining experiments using 1d demonstrated its usefulness, including rapid staining, erasable fluorescent staining, and compatibility with confocal laser microscopy employing a standard filter.

Star-shaped small donor molecules based on benzotriindole for efficient organic solar cells: a DFT study.

The purpose of the S01-S05 series of end-capped modified donor chromophores is to amplify the energy conversion efficiency of organic solar cells. Using quantum chemical modeling, the photophysical and photoelectric characteristics of the S01-S05 geometries are examined. The influence of side chain replacement on multiple parameters, including the density of states (DOS), molecular orbital analysis (FMOS), exciton-binding energy (Eb), molecular electrostatic potential analysis, dipole moment (μ), and photovoltaic characteristics including open circuit voltage (VOC), and PCE at minimal energy state geometries, has been investigated employing density functional theory along with TD-DFT analysis. The molar absorption coefficient (λmax) of all the proposed compounds (S01-S05) was efficiently enhanced by the terminal acceptor alteration technique, as demonstrated by their scaling up with the reference molecule (SR). Among all molecules, S04 has shown better absorption properties with a red shift in absorption having λmax at 845nm in CHCl3 solvent and narrow energy gap (EG) 1.83eV with least excitation energy (Ex) of 1.4657eV. All created donors exhibited improved FF and VOC than the SR, which significantly raised PCE and revealed their great efficiency as OSC. Consequently, the results recommended these star-shaped molecules as easily attainable candidates for constructing extremely efficient OSCs.